ACCESSION: MSBNK-UFZ-WANA011125AF82PH
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Cyprodinil
CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N3
CH$EXACT_MASS: 225.12659748
CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS
121552-61-2
CH$LINK: CHEBI
4045
CH$LINK: KEGG
C10914
CH$LINK: PUBCHEM
CID:86367
CH$LINK: INCHIKEY
HAORKNGNJCEJBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77885
CH$LINK: COMPTOX
DTXSID1032359
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.275 min
MS$FOCUSED_ION: BASE_PEAK 226.1345
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33125074
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052f-6910000000-6aa55170589aa335bd4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.79
67.0541 C5H7+ 1 67.0542 -2.47
68.0493 C4H6N+ 1 68.0495 -2.23
77.0385 C6H5+ 1 77.0386 -0.91
79.0542 C6H7+ 1 79.0542 -0.94
80.0494 C5H6N+ 1 80.0495 -0.77
81.0698 C6H9+ 1 81.0699 -0.88
82.0651 C5H8N+ 1 82.0651 -0.64
83.0602 C4H7N2+ 1 83.0604 -1.87
84.0808 C5H10N+ 1 84.0808 -0.15
89.0386 C7H5+ 1 89.0386 -0.13
91.0542 C7H7+ 1 91.0542 0.02
92.0495 C6H6N+ 1 92.0495 -0.13
92.0621 C7H8+ 1 92.0621 0.09
93.0573 C6H7N+ 1 93.0573 -0.46
94.0651 C6H8N+ 1 94.0651 -0.55
104.0495 C7H6N+ 1 104.0495 0.02
105.0447 C6H5N2+ 1 105.0447 -0.24
106.0651 C7H8N+ 1 106.0651 -0.2
107.0603 C6H7N2+ 1 107.0604 -1.1
107.0729 C7H9N+ 1 107.073 -0.91
108.0682 C6H8N2+ 1 108.0682 -0.17
108.0808 C7H10N+ 1 108.0808 -0.2
109.076 C6H9N2+ 1 109.076 -0.39
109.0885 C7H11N+ 1 109.0886 -1.18
115.0542 C9H7+ 1 115.0542 -0.27
116.0495 C8H6N+ 1 116.0495 0.02
117.0448 C7H5N2+ 1 117.0447 0.44
117.0573 C8H7N+ 1 117.0573 0.02
118.0525 C7H6N2+ 1 118.0525 -0.21
118.0651 C8H8N+ 1 118.0651 -0.3
119.0603 C7H7N2+ 1 119.0604 -0.35
123.0917 C7H11N2+ 1 123.0917 0.09
128.0492 C9H6N+ 1 128.0495 -2.09
130.0652 C9H8N+ 1 130.0651 0.88
131.0603 C8H7N2+ 1 131.0604 -0.27
132.0682 C8H8N2+ 1 132.0682 -0.03
133.076 C8H9N2+ 1 133.076 -0.37
141.0697 C11H9+ 1 141.0699 -1.29
142.0651 C10H8N+ 1 142.0651 -0.52
143.0604 C9H7N2+ 1 143.0604 0.03
143.073 C10H9N+ 1 143.073 0.23
144.056 C8H6N3+ 1 144.0556 2.27
144.0807 C10H10N+ 1 144.0808 -0.2
145.076 C9H9N2+ 1 145.076 -0.5
148.0873 C8H10N3+ 1 148.0869 2.82
155.0607 C10H7N2+ 1 155.0604 1.83
156.0683 C10H8N2+ 1 156.0682 0.54
156.0813 C11H10N+ 1 156.0808 3.26
157.0758 C10H9N2+ 1 157.076 -1.32
158.0844 C10H10N2+ 1 158.0838 3.41
158.0965 C11H12N+ 1 158.0964 0.6
159.0918 C10H11N2+ 1 159.0917 0.7
165.07 C13H9+ 1 165.0699 0.84
167.0607 C11H7N2+ 1 167.0604 1.79
167.0729 C12H9N+ 1 167.073 -0.33
168.0681 C11H8N2+ 1 168.0682 -0.49
168.0808 C12H10N+ 1 168.0808 0.04
169.0761 C11H9N2+ 1 169.076 0.69
170.0842 C11H10N2+ 1 170.0838 1.95
171.0918 C11H11N2+ 1 171.0917 0.6
181.0762 C12H9N2+ 1 181.076 1.17
182.0838 C12H10N2+ 1 182.0838 -0.01
182.0961 C13H12N+ 1 182.0964 -1.7
183.079 C11H9N3+ 1 183.0791 -0.32
183.0916 C12H11N2+ 1 183.0917 -0.17
184.087 C11H10N3+ 1 184.0869 0.27
185.1074 C12H13N2+ 1 185.1073 0.42
191.0733 C14H9N+ 1 191.073 2.09
192.0813 C14H10N+ 1 192.0808 2.88
193.076 C13H9N2+ 1 193.076 0.04
193.0886 C14H11N+ 1 193.0886 -0.21
194.0839 C13H10N2+ 1 194.0838 0.12
196.0866 C12H10N3+ 1 196.0869 -1.56
197.0947 C12H11N3+ 1 197.0947 0
198.1026 C12H12N3+ 1 198.1026 0.32
199.1098 C12H13N3+ 1 199.1104 -3.05
207.0918 C14H11N2+ 1 207.0917 0.5
208.0997 C14H12N2+ 1 208.0995 1.09
209.1072 C14H13N2+ 1 209.1073 -0.59
210.1025 C13H12N3+ 1 210.1026 -0.13
211.1103 C13H13N3+ 1 211.1104 -0.55
224.1182 C14H14N3+ 1 224.1182 0.04
226.1338 C14H16N3+ 1 226.1339 -0.22
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
65.0384 708067.8 135
67.0541 441790.8 84
68.0493 374280.8 71
77.0385 859606 164
79.0542 1071058.4 204
80.0494 465224.7 88
81.0698 662251.1 126
82.0651 332839.1 63
83.0602 35811.5 6
84.0808 166754.3 31
89.0386 104904.6 20
91.0542 2162761.5 413
92.0495 1339495.6 256
92.0621 314466 60
93.0573 5224670 999
94.0651 388386.8 74
104.0495 333122.2 63
105.0447 619065 118
106.0651 1995580 381
107.0603 83171.7 15
107.0729 180239.4 34
108.0682 465335.5 88
108.0808 2992545.5 572
109.076 231810.5 44
109.0885 50249.1 9
115.0542 117464.9 22
116.0495 571648.4 109
117.0448 52161.3 9
117.0573 451374.8 86
118.0525 1602733.9 306
118.0651 568956.9 108
119.0603 1716793.6 328
123.0917 106496.1 20
128.0492 69371.5 13
130.0652 46140 8
131.0603 679200.1 129
132.0682 768723.1 146
133.076 1098482.8 210
141.0697 37830.1 7
142.0651 200157.6 38
143.0604 715338.1 136
143.073 91655.2 17
144.056 66109.7 12
144.0807 546874.9 104
145.076 334998.4 64
148.0873 62074.4 11
155.0607 59103.5 11
156.0683 91431.7 17
156.0813 26889.2 5
157.0758 93574.9 17
158.0844 47686.9 9
158.0965 49627.6 9
159.0918 298184.8 57
165.07 49059.3 9
167.0607 55621.6 10
167.0729 409080.1 78
168.0681 192923.1 36
168.0808 247382.5 47
169.0761 203629.1 38
170.0842 59626.2 11
171.0918 72297.5 13
181.0762 89504.2 17
182.0838 179963.4 34
182.0961 52872.5 10
183.079 186561 35
183.0916 187558.2 35
184.087 402051.2 76
185.1074 195671 37
191.0733 45147.7 8
192.0813 44702.7 8
193.076 414330.1 79
193.0886 43205.7 8
194.0839 642012.8 122
196.0866 46492 8
197.0947 86957.7 16
198.1026 122534.6 23
199.1098 53167.9 10
207.0918 430306.9 82
208.0997 184879.7 35
209.1072 311459.3 59
210.1025 866029.4 165
211.1103 122683.7 23
224.1182 259113.3 49
226.1338 2482081 474
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